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56 #include "mtop_util.h"
58 #include "mpelogging.h"
60 #include "groupcoord.h"
63 /* We use the same defines as in mvdata.c here */
64 #define block_bc(cr, d) gmx_bcast( sizeof(d), &(d),(cr))
65 #define nblock_bc(cr,nr,d) gmx_bcast((nr)*sizeof((d)[0]), (d),(cr))
66 #define snew_bc(cr,d,nr) { if (!MASTER(cr)) snew((d),(nr)); }
69 /* enum to identify the type of ED: none, normal ED, flooding */
70 enum {eEDnone, eEDedsam, eEDflood, eEDnr};
72 /* enum to identify operations on reference, average, origin, target structures */
73 enum {eedREF, eedAV, eedORI, eedTAR, eedNR};
78 int neig; /* nr of eigenvectors */
79 int *ieig; /* index nrs of eigenvectors */
80 real *stpsz; /* stepsizes (per eigenvector) */
81 rvec **vec; /* eigenvector components */
82 real *xproj; /* instantaneous x projections */
83 real *fproj; /* instantaneous f projections */
84 real radius; /* instantaneous radius */
85 real *refproj; /* starting or target projecions */
86 /* When using flooding as harmonic restraint: The current reference projection
87 * is at each step calculated from the initial refproj0 and the slope. */
88 real *refproj0,*refprojslope;
94 t_eigvec mon; /* only monitored, no constraints */
95 t_eigvec linfix; /* fixed linear constraints */
96 t_eigvec linacc; /* acceptance linear constraints */
97 t_eigvec radfix; /* fixed radial constraints (exp) */
98 t_eigvec radacc; /* acceptance radial constraints (exp) */
99 t_eigvec radcon; /* acceptance rad. contraction constr. */
106 gmx_bool bHarmonic; /* Use flooding for harmonic restraint on
108 gmx_bool bConstForce; /* Do not calculate a flooding potential,
109 instead flood with a constant force */
119 rvec *forces_cartesian;
120 t_eigvec vecs; /* use flooding for these */
124 /* This type is for the average, reference, target, and origin structure */
125 typedef struct gmx_edx
127 int nr; /* number of atoms this structure contains */
128 int nr_loc; /* number of atoms on local node */
129 int *anrs; /* atom index numbers */
130 int *anrs_loc; /* local atom index numbers */
131 int nalloc_loc; /* allocation size of anrs_loc */
132 int *c_ind; /* at which position of the whole anrs
133 * array is a local atom?, i.e.
134 * c_ind[0...nr_loc-1] gives the atom index
135 * with respect to the collective
136 * anrs[0...nr-1] array */
137 rvec *x; /* positions for this structure */
138 rvec *x_old; /* used to keep track of the shift vectors
139 such that the ED molecule can always be
140 made whole in the parallel case */
141 real *m; /* masses */
142 real mtot; /* total mass (only used in sref) */
143 real *sqrtm; /* sqrt of the masses used for mass-
144 * weighting of analysis (only used in sav) */
150 int nini; /* total Nr of atoms */
151 gmx_bool fitmas; /* true if trans fit with cm */
152 gmx_bool pcamas; /* true if mass-weighted PCA */
153 int presteps; /* number of steps to run without any
154 * perturbations ... just monitoring */
155 int outfrq; /* freq (in steps) of writing to edo */
156 int maxedsteps; /* max nr of steps per cycle */
158 /* all gmx_edx datasets are copied to all nodes in the parallel case */
159 struct gmx_edx sref; /* reference positions, to these fitting
161 gmx_bool bRefEqAv; /* If true, reference & average indices
162 * are the same. Used for optimization */
163 struct gmx_edx sav; /* average positions */
164 struct gmx_edx star; /* target positions */
165 struct gmx_edx sori; /* origin positions */
167 t_edvecs vecs; /* eigenvectors */
168 real slope; /* minimal slope in acceptance radexp */
170 gmx_bool bNeedDoEdsam; /* if any of the options mon, linfix, ...
171 * is used (i.e. apart from flooding) */
172 t_edflood flood; /* parameters especially for flooding */
173 struct t_ed_buffer *buf; /* handle to local buffers */
174 struct edpar *next_edi; /* Pointer to another ed dataset */
178 typedef struct gmx_edsam
180 int eEDtype; /* Type of ED: see enums above */
181 const char *edinam; /* name of ED sampling input file */
182 const char *edonam; /* output */
183 FILE *edo; /* output file pointer */
186 gmx_bool bStartFromCpt;
194 rvec old_transvec,older_transvec,transvec_compact;
195 rvec *xcoll; /* Positions from all nodes, this is the
196 collective set we work on.
197 These are the positions of atoms with
198 average structure indices */
199 rvec *xc_ref; /* same but with reference structure indices */
200 ivec *shifts_xcoll; /* Shifts for xcoll */
201 ivec *extra_shifts_xcoll; /* xcoll shift changes since last NS step */
202 ivec *shifts_xc_ref; /* Shifts for xc_ref */
203 ivec *extra_shifts_xc_ref; /* xc_ref shift changes since last NS step */
204 gmx_bool bUpdateShifts; /* TRUE in NS steps to indicate that the
205 ED shifts for this ED dataset need to
210 /* definition of ED buffer structure */
213 struct t_fit_to_ref * fit_to_ref;
214 struct t_do_edfit * do_edfit;
215 struct t_do_edsam * do_edsam;
216 struct t_do_radcon * do_radcon;
220 /* Function declarations */
221 static void fit_to_reference(rvec *xcoll,rvec transvec,matrix rotmat,t_edpar *edi);
223 static void translate_and_rotate(rvec *x,int nat,rvec transvec,matrix rotmat);
224 /* End function declarations */
227 /* Does not subtract average positions, projection on single eigenvector is returned
228 * used by: do_linfix, do_linacc, do_radfix, do_radacc, do_radcon
229 * Average position is subtracted in ed_apply_constraints prior to calling projectx
231 static real projectx(t_edpar *edi, rvec *xcoll, rvec *vec)
237 for (i=0; i<edi->sav.nr; i++)
238 proj += edi->sav.sqrtm[i]*iprod(vec[i], xcoll[i]);
244 /* Specialized: projection is stored in vec->refproj
245 * -> used for radacc, radfix, radcon and center of flooding potential
246 * subtracts average positions, projects vector x */
247 static void rad_project(t_edpar *edi, rvec *x, t_eigvec *vec, t_commrec *cr)
252 /* Subtract average positions */
253 for (i = 0; i < edi->sav.nr; i++)
254 rvec_dec(x[i], edi->sav.x[i]);
256 for (i = 0; i < vec->neig; i++)
258 vec->refproj[i] = projectx(edi,x,vec->vec[i]);
259 rad += pow((vec->refproj[i]-vec->xproj[i]),2);
261 vec->radius=sqrt(rad);
263 /* Add average positions */
264 for (i = 0; i < edi->sav.nr; i++)
265 rvec_inc(x[i], edi->sav.x[i]);
269 /* Project vector x, subtract average positions prior to projection and add
270 * them afterwards to retain the unchanged vector. Store in xproj. Mass-weighting
272 static void project_to_eigvectors(rvec *x, /* The positions to project to an eigenvector */
273 t_eigvec *vec, /* The eigenvectors */
279 if (!vec->neig) return;
281 /* Subtract average positions */
282 for (i=0; i<edi->sav.nr; i++)
283 rvec_dec(x[i], edi->sav.x[i]);
285 for (i=0; i<vec->neig; i++)
286 vec->xproj[i] = projectx(edi, x, vec->vec[i]);
288 /* Add average positions */
289 for (i=0; i<edi->sav.nr; i++)
290 rvec_inc(x[i], edi->sav.x[i]);
294 /* Project vector x onto all edi->vecs (mon, linfix,...) */
295 static void project(rvec *x, /* positions to project */
296 t_edpar *edi) /* edi data set */
298 /* It is not more work to subtract the average position in every
299 * subroutine again, because these routines are rarely used simultanely */
300 project_to_eigvectors(x, &edi->vecs.mon , edi);
301 project_to_eigvectors(x, &edi->vecs.linfix, edi);
302 project_to_eigvectors(x, &edi->vecs.linacc, edi);
303 project_to_eigvectors(x, &edi->vecs.radfix, edi);
304 project_to_eigvectors(x, &edi->vecs.radacc, edi);
305 project_to_eigvectors(x, &edi->vecs.radcon, edi);
309 static real calc_radius(t_eigvec *vec)
315 for (i=0; i<vec->neig; i++)
316 rad += pow((vec->refproj[i]-vec->xproj[i]),2);
318 return rad=sqrt(rad);
324 static void dump_xcoll(t_edpar *edi, struct t_do_edsam *buf, t_commrec *cr,
331 ivec *shifts, *eshifts;
338 shifts = buf->shifts_xcoll;
339 eshifts = buf->extra_shifts_xcoll;
341 sprintf(fn, "xcolldump_step%d.txt", step);
344 for (i=0; i<edi->sav.nr; i++)
345 fprintf(fp, "%d %9.5f %9.5f %9.5f %d %d %d %d %d %d\n",
347 xcoll[i][XX] , xcoll[i][YY] , xcoll[i][ZZ],
348 shifts[i][XX] , shifts[i][YY] , shifts[i][ZZ],
349 eshifts[i][XX], eshifts[i][YY], eshifts[i][ZZ]);
356 static void dump_edi_positions(FILE *out, struct gmx_edx *s, const char name[])
361 fprintf(out, "#%s positions:\n%d\n", name, s->nr);
365 fprintf(out, "#index, x, y, z");
367 fprintf(out, ", sqrt(m)");
368 for (i=0; i<s->nr; i++)
370 fprintf(out, "\n%6d %11.6f %11.6f %11.6f",s->anrs[i], s->x[i][XX], s->x[i][YY], s->x[i][ZZ]);
372 fprintf(out,"%9.3f",s->sqrtm[i]);
379 static void dump_edi_eigenvecs(FILE *out, t_eigvec *ev,
380 const char name[], int length)
385 fprintf(out, "#%s eigenvectors:\n%d\n", name, ev->neig);
386 /* Dump the data for every eigenvector: */
387 for (i=0; i<ev->neig; i++)
389 fprintf(out, "EV %4d\ncomponents %d\nstepsize %f\nxproj %f\nfproj %f\nrefproj %f\nradius %f\nComponents:\n",
390 ev->ieig[i], length, ev->stpsz[i], ev->xproj[i], ev->fproj[i], ev->refproj[i], ev->radius);
391 for (j=0; j<length; j++)
392 fprintf(out, "%11.6f %11.6f %11.6f\n", ev->vec[i][j][XX], ev->vec[i][j][YY], ev->vec[i][j][ZZ]);
398 static void dump_edi(t_edpar *edpars, t_commrec *cr, int nr_edi)
404 sprintf(fn, "EDdump_node%d_edi%d", cr->nodeid, nr_edi);
405 out = ffopen(fn, "w");
407 fprintf(out,"#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n",
408 edpars->nini,edpars->fitmas,edpars->pcamas);
409 fprintf(out,"#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n",
410 edpars->outfrq,edpars->maxedsteps,edpars->slope);
411 fprintf(out,"#PRESTEPS\n %d\n#DELTA_F0\n %f\n#TAU\n %f\n#EFL_NULL\n %f\n#ALPHA2\n %f\n",
412 edpars->presteps,edpars->flood.deltaF0,edpars->flood.tau,
413 edpars->flood.constEfl,edpars->flood.alpha2);
415 /* Dump reference, average, target, origin positions */
416 dump_edi_positions(out, &edpars->sref, "REFERENCE");
417 dump_edi_positions(out, &edpars->sav , "AVERAGE" );
418 dump_edi_positions(out, &edpars->star, "TARGET" );
419 dump_edi_positions(out, &edpars->sori, "ORIGIN" );
421 /* Dump eigenvectors */
422 dump_edi_eigenvecs(out, &edpars->vecs.mon , "MONITORED", edpars->sav.nr);
423 dump_edi_eigenvecs(out, &edpars->vecs.linfix, "LINFIX" , edpars->sav.nr);
424 dump_edi_eigenvecs(out, &edpars->vecs.linacc, "LINACC" , edpars->sav.nr);
425 dump_edi_eigenvecs(out, &edpars->vecs.radfix, "RADFIX" , edpars->sav.nr);
426 dump_edi_eigenvecs(out, &edpars->vecs.radacc, "RADACC" , edpars->sav.nr);
427 dump_edi_eigenvecs(out, &edpars->vecs.radcon, "RADCON" , edpars->sav.nr);
429 /* Dump flooding eigenvectors */
430 dump_edi_eigenvecs(out, &edpars->flood.vecs, "FLOODING" , edpars->sav.nr);
432 /* Dump ed local buffer */
433 fprintf(out, "buf->do_edfit =%p\n", (void*)edpars->buf->do_edfit );
434 fprintf(out, "buf->do_edsam =%p\n", (void*)edpars->buf->do_edsam );
435 fprintf(out, "buf->do_radcon =%p\n", (void*)edpars->buf->do_radcon );
442 static void dump_rotmat(FILE* out,matrix rotmat)
444 fprintf(out,"ROTMAT: %12.8f %12.8f %12.8f\n",rotmat[XX][XX],rotmat[XX][YY],rotmat[XX][ZZ]);
445 fprintf(out,"ROTMAT: %12.8f %12.8f %12.8f\n",rotmat[YY][XX],rotmat[YY][YY],rotmat[YY][ZZ]);
446 fprintf(out,"ROTMAT: %12.8f %12.8f %12.8f\n",rotmat[ZZ][XX],rotmat[ZZ][YY],rotmat[ZZ][ZZ]);
451 static void dump_rvec(FILE *out, int dim, rvec *x)
456 for (i=0; i<dim; i++)
457 fprintf(out,"%4d %f %f %f\n",i,x[i][XX],x[i][YY],x[i][ZZ]);
462 static void dump_mat(FILE* out, int dim, double** mat)
467 fprintf(out,"MATRIX:\n");
471 fprintf(out,"%f ",mat[i][j]);
483 static void do_edfit(int natoms,rvec *xp,rvec *x,matrix R,t_edpar *edi)
485 /* this is a copy of do_fit with some modifications */
492 struct t_do_edfit *loc;
495 if(edi->buf->do_edfit != NULL)
500 snew(edi->buf->do_edfit,1);
502 loc = edi->buf->do_edfit;
506 snew(loc->omega,2*DIM);
508 for(i=0; i<2*DIM; i++)
510 snew(loc->omega[i],2*DIM);
511 snew(loc->om[i],2*DIM);
525 /* calculate the matrix U */
527 for(n=0;(n<natoms);n++)
529 for(c=0; (c<DIM); c++)
532 for(r=0; (r<DIM); r++)
540 /* construct loc->omega */
541 /* loc->omega is symmetric -> loc->omega==loc->omega' */
546 loc->omega[r][c]=u[r-3][c];
547 loc->omega[c][r]=u[r-3][c];
555 /* determine h and k */
559 dump_mat(stderr,2*DIM,loc->omega);
561 fprintf(stderr,"d[%d] = %f\n",i,d[i]);
564 jacobi(loc->omega,6,d,loc->om,&irot);
567 fprintf(stderr,"IROT=0\n");
569 index=0; /* For the compiler only */
583 vh[j][i]=M_SQRT2*loc->om[i][index];
584 vk[j][i]=M_SQRT2*loc->om[i+DIM][index];
591 R[c][r]=vk[0][r]*vh[0][c]+
597 R[c][r]=vk[0][r]*vh[0][c]+
603 static void rmfit(int nat, rvec *xcoll, rvec transvec, matrix rotmat)
610 * The inverse rotation is described by the transposed rotation matrix */
611 transpose(rotmat,tmat);
612 rotate_x(xcoll, nat, tmat);
614 /* Remove translation */
615 vec[XX]=-transvec[XX];
616 vec[YY]=-transvec[YY];
617 vec[ZZ]=-transvec[ZZ];
618 translate_x(xcoll, nat, vec);
622 /**********************************************************************************
623 ******************** FLOODING ****************************************************
624 **********************************************************************************
626 The flooding ability was added later to edsam. Many of the edsam functionality could be reused for that purpose.
627 The flooding covariance matrix, i.e. the selected eigenvectors and their corresponding eigenvalues are
628 read as 7th Component Group. The eigenvalues are coded into the stepsize parameter (as used by -linfix or -linacc).
630 do_md clls right in the beginning the function init_edsam, which reads the edi file, saves all the necessary information in
631 the edi structure and calls init_flood, to initialise some extra fields in the edi->flood structure.
633 since the flooding acts on forces do_flood is called from the function force() (force.c), while the other
634 edsam functionality is hooked into md via the update() (update.c) function acting as constraint on positions.
636 do_flood makes a copy of the positions,
637 fits them, projects them computes flooding_energy, and flooding forces. The forces are computed in the
638 space of the eigenvectors and are then blown up to the full cartesian space and rotated back to remove the
639 fit. Then do_flood adds these forces to the forcefield-forces
640 (given as parameter) and updates the adaptive flooding parameters Efl and deltaF.
642 To center the flooding potential at a different location one can use the -ori option in make_edi. The ori
643 structure is projected to the system of eigenvectors and then this position in the subspace is used as
644 center of the flooding potential. If the option is not used, the center will be zero in the subspace,
645 i.e. the average structure as given in the make_edi file.
647 To use the flooding potential as restraint, make_edi has the option -restrain, which leads to inverted
648 signs of alpha2 and Efl, such that the sign in the exponential of Vfl is not inverted but the sign of
649 Vfl is inverted. Vfl = Efl * exp (- .../Efl/alpha2*x^2...) With tau>0 the negative Efl will grow slowly
650 so that the restraint is switched off slowly. When Efl==0 and inverted flooding is ON is reached no
651 further adaption is applied, Efl will stay constant at zero.
653 To use restraints with harmonic potentials switch -restrain and -harmonic. Then the eigenvalues are
654 used as spring constants for the harmonic potential.
655 Note that eq3 in the flooding paper (J. Comp. Chem. 2006, 27, 1693-1702) defines the parameter lambda \
656 as the inverse of the spring constant, whereas the implementation uses lambda as the spring constant.
658 To use more than one flooding matrix just concatenate several .edi files (cat flood1.edi flood2.edi > flood_all.edi)
659 the routine read_edi_file reads all of theses flooding files.
660 The structure t_edi is now organized as a list of t_edis and the function do_flood cycles through the list
661 calling the do_single_flood() routine for every single entry. Since every state variables have been kept in one
662 edi there is no interdependence whatsoever. The forces are added together.
664 To write energies into the .edr file, call the function
665 get_flood_enx_names(char**, int *nnames) to get the Header (Vfl1 Vfl2... Vfln)
667 get_flood_energies(real Vfl[],int nnames);
670 - one could program the whole thing such that Efl, Vfl and deltaF is written to the .edr file. -- i dont know how to do that, yet.
672 Maybe one should give a range of atoms for which to remove motion, so that motion is removed with
673 two edsam files from two peptide chains
676 static void write_edo_flood(t_edpar *edi, FILE *fp, gmx_large_int_t step)
680 gmx_bool bOutputRef=FALSE;
683 fprintf(fp,"%d.th FL: %s %12.5e %12.5e %12.5e\n",
684 edi->flood.flood_id, gmx_step_str(step,buf),
685 edi->flood.Efl, edi->flood.Vfl, edi->flood.deltaF);
688 /* Check whether any of the references changes with time (this can happen
689 * in case flooding is used as harmonic restraint). If so, output all the
690 * current reference projections. */
691 if (edi->flood.bHarmonic)
693 for (i = 0; i < edi->flood.vecs.neig; i++)
695 if (edi->flood.vecs.refprojslope[i] != 0.0)
700 fprintf(fp, "Ref. projs.: ");
701 for (i = 0; i < edi->flood.vecs.neig; i++)
703 fprintf(fp, "%12.5e ", edi->flood.vecs.refproj[i]);
708 fprintf(fp,"FL_FORCES: ");
710 for (i=0; i<edi->flood.vecs.neig; i++)
711 fprintf(fp," %12.5e",edi->flood.vecs.fproj[i]);
717 /* From flood.xproj compute the Vfl(x) at this point */
718 static real flood_energy(t_edpar *edi, gmx_large_int_t step)
720 /* compute flooding energy Vfl
721 Vfl = Efl * exp( - \frac {kT} {2Efl alpha^2} * sum_i { \lambda_i c_i^2 } )
722 \lambda_i is the reciprocal eigenvalue 1/\sigma_i
723 it is already computed by make_edi and stored in stpsz[i]
725 Vfl = - Efl * 1/2(sum _i {\frac 1{\lambda_i} c_i^2})
732 /* Each time this routine is called (i.e. each time step), we add a small
733 * value to the reference projection. This way a harmonic restraint towards
734 * a moving reference is realized. If no value for the additive constant
735 * is provided in the edi file, the reference will not change. */
736 if (edi->flood.bHarmonic)
738 for (i=0; i<edi->flood.vecs.neig; i++)
740 edi->flood.vecs.refproj[i] = edi->flood.vecs.refproj0[i] + step * edi->flood.vecs.refprojslope[i];
745 /* Compute sum which will be the exponent of the exponential */
746 for (i=0; i<edi->flood.vecs.neig; i++)
748 /* stpsz stores the reciprocal eigenvalue 1/sigma_i */
749 sum += edi->flood.vecs.stpsz[i]*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i])*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i]);
752 /* Compute the Gauss function*/
753 if (edi->flood.bHarmonic)
755 Vfl = -0.5*edi->flood.Efl*sum; /* minus sign because Efl is negative, if restrain is on. */
759 Vfl = edi->flood.Efl!=0 ? edi->flood.Efl*exp(-edi->flood.kT/2/edi->flood.Efl/edi->flood.alpha2*sum) :0;
766 /* From the position and from Vfl compute forces in subspace -> store in edi->vec.flood.fproj */
767 static void flood_forces(t_edpar *edi)
769 /* compute the forces in the subspace of the flooding eigenvectors
770 * by the formula F_i= V_{fl}(c) * ( \frac {kT} {E_{fl}} \lambda_i c_i */
773 real energy=edi->flood.Vfl;
776 if (edi->flood.bHarmonic)
777 for (i=0; i<edi->flood.vecs.neig; i++)
779 edi->flood.vecs.fproj[i] = edi->flood.Efl* edi->flood.vecs.stpsz[i]*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i]);
782 for (i=0; i<edi->flood.vecs.neig; i++)
784 /* if Efl is zero the forces are zero if not use the formula */
785 edi->flood.vecs.fproj[i] = edi->flood.Efl!=0 ? edi->flood.kT/edi->flood.Efl/edi->flood.alpha2*energy*edi->flood.vecs.stpsz[i]*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i]) : 0;
790 /* Raise forces from subspace into cartesian space */
791 static void flood_blowup(t_edpar *edi, rvec *forces_cart)
793 /* this function lifts the forces from the subspace to the cartesian space
794 all the values not contained in the subspace are assumed to be zero and then
795 a coordinate transformation from eigenvector to cartesian vectors is performed
796 The nonexistent values don't have to be set to zero explicitly, they would occur
797 as zero valued summands, hence we just stop to compute this part of the sum.
799 for every atom we add all the contributions to this atom from all the different eigenvectors.
801 NOTE: one could add directly to the forcefield forces, would mean we wouldn't have to clear the
802 field forces_cart prior the computation, but we compute the forces separately
803 to have them accessible for diagnostics
810 forces_sub = edi->flood.vecs.fproj;
813 /* Calculate the cartesian forces for the local atoms */
815 /* Clear forces first */
816 for (j=0; j<edi->sav.nr_loc; j++)
817 clear_rvec(forces_cart[j]);
819 /* Now compute atomwise */
820 for (j=0; j<edi->sav.nr_loc; j++)
822 /* Compute forces_cart[edi->sav.anrs[j]] */
823 for (eig=0; eig<edi->flood.vecs.neig; eig++)
825 /* Force vector is force * eigenvector (compute only atom j) */
826 svmul(forces_sub[eig],edi->flood.vecs.vec[eig][edi->sav.c_ind[j]],dum);
827 /* Add this vector to the cartesian forces */
828 rvec_inc(forces_cart[j],dum);
834 /* Update the values of Efl, deltaF depending on tau and Vfl */
835 static void update_adaption(t_edpar *edi)
837 /* this function updates the parameter Efl and deltaF according to the rules given in
838 * 'predicting unimolecular chemical reactions: chemical flooding' M Mueller et al,
841 if ((edi->flood.tau < 0 ? -edi->flood.tau : edi->flood.tau ) > 0.00000001)
843 edi->flood.Efl = edi->flood.Efl+edi->flood.dt/edi->flood.tau*(edi->flood.deltaF0-edi->flood.deltaF);
844 /* check if restrain (inverted flooding) -> don't let EFL become positive */
845 if (edi->flood.alpha2<0 && edi->flood.Efl>-0.00000001)
848 edi->flood.deltaF = (1-edi->flood.dt/edi->flood.tau)*edi->flood.deltaF+edi->flood.dt/edi->flood.tau*edi->flood.Vfl;
853 static void do_single_flood(
858 gmx_large_int_t step,
863 matrix rotmat; /* rotation matrix */
864 matrix tmat; /* inverse rotation */
865 rvec transvec; /* translation vector */
866 struct t_do_edsam *buf;
869 buf=edi->buf->do_edsam;
871 /* Broadcast the positions of the AVERAGE structure such that they are known on
872 * every processor. Each node contributes its local positions x and stores them in
873 * the collective ED array buf->xcoll */
874 communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, buf->bUpdateShifts, x,
875 edi->sav.nr, edi->sav.nr_loc, edi->sav.anrs_loc, edi->sav.c_ind, edi->sav.x_old, box);
877 /* Only assembly REFERENCE positions if their indices differ from the average ones */
879 communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, buf->bUpdateShifts, x,
880 edi->sref.nr, edi->sref.nr_loc, edi->sref.anrs_loc, edi->sref.c_ind, edi->sref.x_old, box);
882 /* If bUpdateShifts was TRUE, the shifts have just been updated in get_positions.
883 * We do not need to update the shifts until the next NS step */
884 buf->bUpdateShifts = FALSE;
886 /* Now all nodes have all of the ED/flooding positions in edi->sav->xcoll,
887 * as well as the indices in edi->sav.anrs */
889 /* Fit the reference indices to the reference structure */
891 fit_to_reference(buf->xcoll , transvec, rotmat, edi);
893 fit_to_reference(buf->xc_ref, transvec, rotmat, edi);
895 /* Now apply the translation and rotation to the ED structure */
896 translate_and_rotate(buf->xcoll, edi->sav.nr, transvec, rotmat);
898 /* Project fitted structure onto supbspace -> store in edi->flood.vecs.xproj */
899 project_to_eigvectors(buf->xcoll,&edi->flood.vecs,edi);
901 if (FALSE == edi->flood.bConstForce)
903 /* Compute Vfl(x) from flood.xproj */
904 edi->flood.Vfl = flood_energy(edi, step);
906 update_adaption(edi);
908 /* Compute the flooding forces */
912 /* Translate them into cartesian positions */
913 flood_blowup(edi, edi->flood.forces_cartesian);
915 /* Rotate forces back so that they correspond to the given structure and not to the fitted one */
916 /* Each node rotates back its local forces */
917 transpose(rotmat,tmat);
918 rotate_x(edi->flood.forces_cartesian, edi->sav.nr_loc, tmat);
920 /* Finally add forces to the main force variable */
921 for (i=0; i<edi->sav.nr_loc; i++)
922 rvec_inc(force[edi->sav.anrs_loc[i]],edi->flood.forces_cartesian[i]);
924 /* Output is written by the master process */
925 if (do_per_step(step,edi->outfrq) && MASTER(cr))
926 write_edo_flood(edi,edo,step);
930 /* Main flooding routine, called from do_force */
931 extern void do_flood(
932 FILE *log, /* md.log file */
933 t_commrec *cr, /* Communication record */
934 rvec x[], /* Positions on the local processor */
935 rvec force[], /* forcefield forces, to these the flooding forces are added */
936 gmx_edsam_t ed, /* ed data structure contains all ED and flooding datasets */
937 matrix box, /* the box */
938 gmx_large_int_t step) /* The relative time step since ir->init_step is already subtracted */
943 if (ed->eEDtype != eEDflood)
949 /* Call flooding for one matrix */
950 if (edi->flood.vecs.neig)
951 do_single_flood(ed->edo,x,force,edi,step,box,cr);
957 /* Called by init_edi, configure some flooding related variables and structures,
958 * print headers to output files */
959 static void init_flood(t_edpar *edi, gmx_edsam_t ed, real dt, t_commrec *cr)
964 edi->flood.Efl = edi->flood.constEfl;
968 if (edi->flood.vecs.neig)
970 /* If in any of the datasets we find a flooding vector, flooding is turned on */
971 ed->eEDtype = eEDflood;
973 fprintf(stderr,"ED: Flooding of matrix %d is switched on.\n", edi->flood.flood_id);
975 if (edi->flood.bConstForce)
977 /* We have used stpsz as a vehicle to carry the fproj values for constant
978 * force flooding. Now we copy that to flood.vecs.fproj. Note that
979 * in const force flooding, fproj is never changed. */
980 for (i=0; i<edi->flood.vecs.neig; i++)
982 edi->flood.vecs.fproj[i] = edi->flood.vecs.stpsz[i];
984 fprintf(stderr, "ED: applying on eigenvector %d a constant force of %g\n",
985 edi->flood.vecs.ieig[i], edi->flood.vecs.fproj[i]);
988 fprintf(ed->edo,"FL_HEADER: Flooding of matrix %d is switched on! The flooding output will have the following format:\n",
989 edi->flood.flood_id);
990 fprintf(ed->edo,"FL_HEADER: Step Efl Vfl deltaF\n");
996 /*********** Energy book keeping ******/
997 static void get_flood_enx_names(t_edpar *edi, char** names, int *nnames) /* get header of energies */
1006 srenew(names,count);
1007 sprintf(buf,"Vfl_%d",count);
1008 names[count-1]=strdup(buf);
1009 actual=actual->next_edi;
1016 static void get_flood_energies(t_edpar *edi, real Vfl[],int nnames)
1018 /*fl has to be big enough to capture nnames-many entries*/
1027 Vfl[count-1]=actual->flood.Vfl;
1028 actual=actual->next_edi;
1031 if (nnames!=count-1)
1032 gmx_fatal(FARGS,"Number of energies is not consistent with t_edi structure");
1034 /************* END of FLOODING IMPLEMENTATION ****************************/
1038 gmx_edsam_t ed_open(int nfile,const t_filenm fnm[],unsigned long Flags,t_commrec *cr)
1043 /* Allocate space for the ED data structure */
1046 /* We want to perform ED (this switch might later be upgraded to eEDflood) */
1047 ed->eEDtype = eEDedsam;
1051 /* Open .edi input file: */
1052 ed->edinam=ftp2fn(efEDI,nfile,fnm);
1053 /* The master opens the .edo output file */
1054 fprintf(stderr,"ED sampling will be performed!\n");
1055 ed->edonam = ftp2fn(efEDO,nfile,fnm);
1056 ed->edo = gmx_fio_fopen(ed->edonam,(Flags & MD_APPENDFILES)? "a+" : "w+");
1057 ed->bStartFromCpt = Flags & MD_STARTFROMCPT;
1063 /* Broadcasts the structure data */
1064 static void bc_ed_positions(t_commrec *cr, struct gmx_edx *s, int stype)
1066 snew_bc(cr, s->anrs, s->nr ); /* Index numbers */
1067 snew_bc(cr, s->x , s->nr ); /* Positions */
1068 nblock_bc(cr, s->nr, s->anrs );
1069 nblock_bc(cr, s->nr, s->x );
1071 /* For the average & reference structures we need an array for the collective indices,
1072 * and we need to broadcast the masses as well */
1073 if (stype == eedAV || stype == eedREF)
1075 /* We need these additional variables in the parallel case: */
1076 snew(s->c_ind , s->nr ); /* Collective indices */
1077 /* Local atom indices get assigned in dd_make_local_group_indices.
1078 * There, also memory is allocated */
1079 s->nalloc_loc = 0; /* allocation size of s->anrs_loc */
1080 snew_bc(cr, s->x_old, s->nr); /* To be able to always make the ED molecule whole, ... */
1081 nblock_bc(cr, s->nr, s->x_old); /* ... keep track of shift changes with the help of old coords */
1084 /* broadcast masses for the reference structure (for mass-weighted fitting) */
1085 if (stype == eedREF)
1087 snew_bc(cr, s->m, s->nr);
1088 nblock_bc(cr, s->nr, s->m);
1091 /* For the average structure we might need the masses for mass-weighting */
1094 snew_bc(cr, s->sqrtm, s->nr);
1095 nblock_bc(cr, s->nr, s->sqrtm);
1096 snew_bc(cr, s->m, s->nr);
1097 nblock_bc(cr, s->nr, s->m);
1102 /* Broadcasts the eigenvector data */
1103 static void bc_ed_vecs(t_commrec *cr, t_eigvec *ev, int length, gmx_bool bHarmonic)
1107 snew_bc(cr, ev->ieig , ev->neig); /* index numbers of eigenvector */
1108 snew_bc(cr, ev->stpsz , ev->neig); /* stepsizes per eigenvector */
1109 snew_bc(cr, ev->xproj , ev->neig); /* instantaneous x projection */
1110 snew_bc(cr, ev->fproj , ev->neig); /* instantaneous f projection */
1111 snew_bc(cr, ev->refproj, ev->neig); /* starting or target projection */
1113 nblock_bc(cr, ev->neig, ev->ieig );
1114 nblock_bc(cr, ev->neig, ev->stpsz );
1115 nblock_bc(cr, ev->neig, ev->xproj );
1116 nblock_bc(cr, ev->neig, ev->fproj );
1117 nblock_bc(cr, ev->neig, ev->refproj);
1119 snew_bc(cr, ev->vec, ev->neig); /* Eigenvector components */
1120 for (i=0; i<ev->neig; i++)
1122 snew_bc(cr, ev->vec[i], length);
1123 nblock_bc(cr, length, ev->vec[i]);
1126 /* For harmonic restraints the reference projections can change with time */
1129 snew_bc(cr, ev->refproj0 , ev->neig);
1130 snew_bc(cr, ev->refprojslope, ev->neig);
1131 nblock_bc(cr, ev->neig, ev->refproj0 );
1132 nblock_bc(cr, ev->neig, ev->refprojslope);
1137 /* Broadcasts the ED / flooding data to other nodes
1138 * and allocates memory where needed */
1139 static void broadcast_ed_data(t_commrec *cr, gmx_edsam_t ed, int numedis)
1145 /* Master lets the other nodes know if its ED only or also flooding */
1146 gmx_bcast(sizeof(ed->eEDtype), &(ed->eEDtype), cr);
1148 snew_bc(cr, ed->edpar,1);
1149 /* Now transfer the ED data set(s) */
1151 for (nr=0; nr<numedis; nr++)
1153 /* Broadcast a single ED data set */
1156 /* Broadcast positions */
1157 bc_ed_positions(cr, &(edi->sref), eedREF); /* reference positions (don't broadcast masses) */
1158 bc_ed_positions(cr, &(edi->sav ), eedAV ); /* average positions (do broadcast masses as well) */
1159 bc_ed_positions(cr, &(edi->star), eedTAR); /* target positions */
1160 bc_ed_positions(cr, &(edi->sori), eedORI); /* origin positions */
1162 /* Broadcast eigenvectors */
1163 bc_ed_vecs(cr, &edi->vecs.mon , edi->sav.nr, FALSE);
1164 bc_ed_vecs(cr, &edi->vecs.linfix, edi->sav.nr, FALSE);
1165 bc_ed_vecs(cr, &edi->vecs.linacc, edi->sav.nr, FALSE);
1166 bc_ed_vecs(cr, &edi->vecs.radfix, edi->sav.nr, FALSE);
1167 bc_ed_vecs(cr, &edi->vecs.radacc, edi->sav.nr, FALSE);
1168 bc_ed_vecs(cr, &edi->vecs.radcon, edi->sav.nr, FALSE);
1169 /* Broadcast flooding eigenvectors and, if needed, values for the moving reference */
1170 bc_ed_vecs(cr, &edi->flood.vecs, edi->sav.nr, edi->flood.bHarmonic);
1172 /* Set the pointer to the next ED dataset */
1175 snew_bc(cr, edi->next_edi, 1);
1176 edi = edi->next_edi;
1182 /* init-routine called for every *.edi-cycle, initialises t_edpar structure */
1183 static void init_edi(gmx_mtop_t *mtop,t_inputrec *ir,
1184 t_commrec *cr,gmx_edsam_t ed,t_edpar *edi)
1187 real totalmass = 0.0;
1191 /* NOTE Init_edi is executed on the master process only
1192 * The initialized data sets are then transmitted to the
1193 * other nodes in broadcast_ed_data */
1195 edi->bNeedDoEdsam = edi->vecs.mon.neig
1196 || edi->vecs.linfix.neig
1197 || edi->vecs.linacc.neig
1198 || edi->vecs.radfix.neig
1199 || edi->vecs.radacc.neig
1200 || edi->vecs.radcon.neig;
1202 /* evaluate masses (reference structure) */
1203 snew(edi->sref.m, edi->sref.nr);
1204 for (i = 0; i < edi->sref.nr; i++)
1208 gmx_mtop_atomnr_to_atom(mtop,edi->sref.anrs[i],&atom);
1209 edi->sref.m[i] = atom->m;
1213 edi->sref.m[i] = 1.0;
1216 /* Check that every m > 0. Bad things will happen otherwise. */
1217 if (edi->sref.m[i] <= 0.0)
1219 gmx_fatal(FARGS, "Reference structure atom %d (sam.edi index %d) has a mass of %g.\n"
1220 "For a mass-weighted fit, all reference structure atoms need to have a mass >0.\n"
1221 "Either make the covariance analysis non-mass-weighted, or exclude massless\n"
1222 "atoms from the reference structure by creating a proper index group.\n",
1223 i, edi->sref.anrs[i]+1, edi->sref.m[i]);
1226 totalmass += edi->sref.m[i];
1228 edi->sref.mtot = totalmass;
1230 /* Masses m and sqrt(m) for the average structure. Note that m
1231 * is needed if forces have to be evaluated in do_edsam */
1232 snew(edi->sav.sqrtm, edi->sav.nr );
1233 snew(edi->sav.m , edi->sav.nr );
1234 for (i = 0; i < edi->sav.nr; i++)
1236 gmx_mtop_atomnr_to_atom(mtop,edi->sav.anrs[i],&atom);
1237 edi->sav.m[i] = atom->m;
1240 edi->sav.sqrtm[i] = sqrt(atom->m);
1244 edi->sav.sqrtm[i] = 1.0;
1247 /* Check that every m > 0. Bad things will happen otherwise. */
1248 if (edi->sav.sqrtm[i] <= 0.0)
1250 gmx_fatal(FARGS, "Average structure atom %d (sam.edi index %d) has a mass of %g.\n"
1251 "For ED with mass-weighting, all average structure atoms need to have a mass >0.\n"
1252 "Either make the covariance analysis non-mass-weighted, or exclude massless\n"
1253 "atoms from the average structure by creating a proper index group.\n",
1254 i, edi->sav.anrs[i]+1, atom->m);
1258 /* put reference structure in origin */
1259 get_center(edi->sref.x, edi->sref.m, edi->sref.nr, com);
1263 translate_x(edi->sref.x, edi->sref.nr, com);
1265 /* Init ED buffer */
1270 static void check(const char *line, const char *label)
1272 if (!strstr(line,label))
1273 gmx_fatal(FARGS,"Could not find input parameter %s at expected position in edsam input-file (.edi)\nline read instead is %s",label,line);
1277 static int read_checked_edint(FILE *file,const char *label)
1279 char line[STRLEN+1];
1283 fgets2 (line,STRLEN,file);
1285 fgets2 (line,STRLEN,file);
1286 sscanf (line,"%d",&idum);
1291 static int read_edint(FILE *file,gmx_bool *bEOF)
1293 char line[STRLEN+1];
1298 eof=fgets2 (line,STRLEN,file);
1304 eof=fgets2 (line,STRLEN,file);
1310 sscanf (line,"%d",&idum);
1316 static real read_checked_edreal(FILE *file,const char *label)
1318 char line[STRLEN+1];
1322 fgets2 (line,STRLEN,file);
1324 fgets2 (line,STRLEN,file);
1325 sscanf (line,"%lf",&rdum);
1326 return (real) rdum; /* always read as double and convert to single */
1330 static void read_edx(FILE *file,int number,int *anrs,rvec *x)
1333 char line[STRLEN+1];
1337 for(i=0; i<number; i++)
1339 fgets2 (line,STRLEN,file);
1340 sscanf (line,"%d%lf%lf%lf",&anrs[i],&d[0],&d[1],&d[2]);
1341 anrs[i]--; /* we are reading FORTRAN indices */
1343 x[i][j]=d[j]; /* always read as double and convert to single */
1348 static void scan_edvec(FILE *in,int nr,rvec *vec)
1350 char line[STRLEN+1];
1355 for(i=0; (i < nr); i++)
1357 fgets2 (line,STRLEN,in);
1358 sscanf (line,"%le%le%le",&x,&y,&z);
1366 static void read_edvec(FILE *in,int nr,t_eigvec *tvec,gmx_bool bReadRefproj, gmx_bool *bHaveReference)
1369 double rdum,refproj_dum=0.0,refprojslope_dum=0.0;
1370 char line[STRLEN+1];
1373 tvec->neig=read_checked_edint(in,"NUMBER OF EIGENVECTORS");
1376 snew(tvec->ieig ,tvec->neig);
1377 snew(tvec->stpsz ,tvec->neig);
1378 snew(tvec->vec ,tvec->neig);
1379 snew(tvec->xproj ,tvec->neig);
1380 snew(tvec->fproj ,tvec->neig);
1381 snew(tvec->refproj,tvec->neig);
1384 snew(tvec->refproj0 ,tvec->neig);
1385 snew(tvec->refprojslope,tvec->neig);
1388 for(i=0; (i < tvec->neig); i++)
1390 fgets2 (line,STRLEN,in);
1391 if (bReadRefproj) /* ONLY when using flooding as harmonic restraint */
1393 nscan = sscanf(line,"%d%lf%lf%lf",&idum,&rdum,&refproj_dum,&refprojslope_dum);
1394 /* Zero out values which were not scanned */
1398 /* Every 4 values read, including reference position */
1399 *bHaveReference = TRUE;
1402 /* A reference position is provided */
1403 *bHaveReference = TRUE;
1404 /* No value for slope, set to 0 */
1405 refprojslope_dum = 0.0;
1408 /* No values for reference projection and slope, set to 0 */
1410 refprojslope_dum = 0.0;
1413 gmx_fatal(FARGS,"Expected 2 - 4 (not %d) values for flooding vec: <nr> <spring const> <refproj> <refproj-slope>\n", nscan);
1416 tvec->refproj[i]=refproj_dum;
1417 tvec->refproj0[i]=refproj_dum;
1418 tvec->refprojslope[i]=refprojslope_dum;
1420 else /* Normal flooding */
1422 nscan = sscanf(line,"%d%lf",&idum,&rdum);
1424 gmx_fatal(FARGS,"Expected 2 values for flooding vec: <nr> <stpsz>\n");
1427 tvec->stpsz[i]=rdum;
1428 } /* end of loop over eigenvectors */
1430 for(i=0; (i < tvec->neig); i++)
1432 snew(tvec->vec[i],nr);
1433 scan_edvec(in,nr,tvec->vec[i]);
1439 /* calls read_edvec for the vector groups, only for flooding there is an extra call */
1440 static void read_edvecs(FILE *in,int nr,t_edvecs *vecs)
1442 gmx_bool bHaveReference = FALSE;
1445 read_edvec(in, nr, &vecs->mon , FALSE, &bHaveReference);
1446 read_edvec(in, nr, &vecs->linfix, FALSE, &bHaveReference);
1447 read_edvec(in, nr, &vecs->linacc, FALSE, &bHaveReference);
1448 read_edvec(in, nr, &vecs->radfix, FALSE, &bHaveReference);
1449 read_edvec(in, nr, &vecs->radacc, FALSE, &bHaveReference);
1450 read_edvec(in, nr, &vecs->radcon, FALSE, &bHaveReference);
1454 /* Check if the same atom indices are used for reference and average positions */
1455 static gmx_bool check_if_same(struct gmx_edx sref, struct gmx_edx sav)
1460 /* If the number of atoms differs between the two structures,
1461 * they cannot be identical */
1462 if (sref.nr != sav.nr)
1465 /* Now that we know that both stuctures have the same number of atoms,
1466 * check if also the indices are identical */
1467 for (i=0; i < sav.nr; i++)
1469 if (sref.anrs[i] != sav.anrs[i])
1472 fprintf(stderr, "ED: Note: Reference and average structure are composed of the same atom indices.\n");
1478 static int read_edi(FILE* in, gmx_edsam_t ed,t_edpar *edi,int nr_mdatoms, int edi_nr, t_commrec *cr)
1481 const int magic=670;
1484 /* Was a specific reference point for the flooding/umbrella potential provided in the edi file? */
1485 gmx_bool bHaveReference = FALSE;
1488 /* the edi file is not free format, so expect problems if the input is corrupt. */
1490 /* check the magic number */
1491 readmagic=read_edint(in,&bEOF);
1492 /* Check whether we have reached the end of the input file */
1496 if (readmagic != magic)
1498 if (readmagic==666 || readmagic==667 || readmagic==668)
1499 gmx_fatal(FARGS,"Wrong magic number: Use newest version of make_edi to produce edi file");
1500 else if (readmagic == 669)
1503 gmx_fatal(FARGS,"Wrong magic number %d in %s",readmagic,ed->edinam);
1506 /* check the number of atoms */
1507 edi->nini=read_edint(in,&bEOF);
1508 if (edi->nini != nr_mdatoms)
1509 gmx_fatal(FARGS,"Nr of atoms in %s (%d) does not match nr of md atoms (%d)",
1510 ed->edinam,edi->nini,nr_mdatoms);
1512 /* Done checking. For the rest we blindly trust the input */
1513 edi->fitmas = read_checked_edint(in,"FITMAS");
1514 edi->pcamas = read_checked_edint(in,"ANALYSIS_MAS");
1515 edi->outfrq = read_checked_edint(in,"OUTFRQ");
1516 edi->maxedsteps = read_checked_edint(in,"MAXLEN");
1517 edi->slope = read_checked_edreal(in,"SLOPECRIT");
1519 edi->presteps = read_checked_edint(in,"PRESTEPS");
1520 edi->flood.deltaF0 = read_checked_edreal(in,"DELTA_F0");
1521 edi->flood.deltaF = read_checked_edreal(in,"INIT_DELTA_F");
1522 edi->flood.tau = read_checked_edreal(in,"TAU");
1523 edi->flood.constEfl = read_checked_edreal(in,"EFL_NULL");
1524 edi->flood.alpha2 = read_checked_edreal(in,"ALPHA2");
1525 edi->flood.kT = read_checked_edreal(in,"KT");
1526 edi->flood.bHarmonic = read_checked_edint(in,"HARMONIC");
1527 if (readmagic > 669)
1528 edi->flood.bConstForce = read_checked_edint(in,"CONST_FORCE_FLOODING");
1530 edi->flood.bConstForce = FALSE;
1531 edi->flood.flood_id = edi_nr;
1532 edi->sref.nr = read_checked_edint(in,"NREF");
1534 /* allocate space for reference positions and read them */
1535 snew(edi->sref.anrs,edi->sref.nr);
1536 snew(edi->sref.x ,edi->sref.nr);
1538 snew(edi->sref.x_old,edi->sref.nr);
1539 edi->sref.sqrtm =NULL;
1540 read_edx(in,edi->sref.nr,edi->sref.anrs,edi->sref.x);
1542 /* average positions. they define which atoms will be used for ED sampling */
1543 edi->sav.nr=read_checked_edint(in,"NAV");
1544 snew(edi->sav.anrs,edi->sav.nr);
1545 snew(edi->sav.x ,edi->sav.nr);
1547 snew(edi->sav.x_old,edi->sav.nr);
1548 read_edx(in,edi->sav.nr,edi->sav.anrs,edi->sav.x);
1550 /* Check if the same atom indices are used for reference and average positions */
1551 edi->bRefEqAv = check_if_same(edi->sref, edi->sav);
1554 read_edvecs(in,edi->sav.nr,&edi->vecs);
1555 read_edvec(in,edi->sav.nr,&edi->flood.vecs,edi->flood.bHarmonic, &bHaveReference);
1557 /* target positions */
1558 edi->star.nr=read_edint(in,&bEOF);
1559 if (edi->star.nr > 0)
1561 snew(edi->star.anrs,edi->star.nr);
1562 snew(edi->star.x ,edi->star.nr);
1563 edi->star.sqrtm =NULL;
1564 read_edx(in,edi->star.nr,edi->star.anrs,edi->star.x);
1567 /* positions defining origin of expansion circle */
1568 edi->sori.nr=read_edint(in,&bEOF);
1569 if (edi->sori.nr > 0)
1573 /* Both an -ori structure and a at least one manual reference point have been
1574 * specified. That's ambiguous and probably not intentional. */
1575 gmx_fatal(FARGS, "ED: An origin structure has been provided and a at least one (moving) reference\n"
1576 " point was manually specified in the edi file. That is ambiguous. Aborting.\n");
1578 snew(edi->sori.anrs,edi->sori.nr);
1579 snew(edi->sori.x ,edi->sori.nr);
1580 edi->sori.sqrtm =NULL;
1581 read_edx(in,edi->sori.nr,edi->sori.anrs,edi->sori.x);
1590 /* Read in the edi input file. Note that it may contain several ED data sets which were
1591 * achieved by concatenating multiple edi files. The standard case would be a single ED
1592 * data set, though. */
1593 static void read_edi_file(gmx_edsam_t ed, t_edpar *edi, int nr_mdatoms, t_commrec *cr)
1596 t_edpar *curr_edi,*last_edi;
1601 /* This routine is executed on the master only */
1603 /* Open the .edi parameter input file */
1604 in = gmx_fio_fopen(ed->edinam,"r");
1605 fprintf(stderr, "ED: Reading edi file %s\n", ed->edinam);
1607 /* Now read a sequence of ED input parameter sets from the edi file */
1610 while( read_edi(in, ed, curr_edi, nr_mdatoms, edi_nr, cr) )
1613 /* Make shure that the number of atoms in each dataset is the same as in the tpr file */
1614 if (edi->nini != nr_mdatoms)
1615 gmx_fatal(FARGS,"edi file %s (dataset #%d) was made for %d atoms, but the simulation contains %d atoms.",
1616 ed->edinam, edi_nr, edi->nini, nr_mdatoms);
1617 /* Since we arrived within this while loop we know that there is still another data set to be read in */
1618 /* We need to allocate space for the data: */
1620 /* Point the 'next_edi' entry to the next edi: */
1621 curr_edi->next_edi=edi_read;
1622 /* Keep the curr_edi pointer for the case that the next dataset is empty: */
1623 last_edi = curr_edi;
1624 /* Let's prepare to read in the next edi data set: */
1625 curr_edi = edi_read;
1628 gmx_fatal(FARGS, "No complete ED data set found in edi file %s.", ed->edinam);
1630 /* Terminate the edi dataset list with a NULL pointer: */
1631 last_edi->next_edi = NULL;
1633 fprintf(stderr, "ED: Found %d ED dataset%s.\n", edi_nr, edi_nr>1? "s" : "");
1635 /* Close the .edi file again */
1640 struct t_fit_to_ref {
1641 rvec *xcopy; /* Working copy of the positions in fit_to_reference */
1644 /* Fit the current positions to the reference positions
1645 * Do not actually do the fit, just return rotation and translation.
1646 * Note that the COM of the reference structure was already put into
1647 * the origin by init_edi. */
1648 static void fit_to_reference(rvec *xcoll, /* The positions to be fitted */
1649 rvec transvec, /* The translation vector */
1650 matrix rotmat, /* The rotation matrix */
1651 t_edpar *edi) /* Just needed for do_edfit */
1653 rvec com; /* center of mass */
1655 struct t_fit_to_ref *loc;
1658 GMX_MPE_LOG(ev_fit_to_reference_start);
1660 /* Allocate memory the first time this routine is called for each edi dataset */
1661 if (NULL == edi->buf->fit_to_ref)
1663 snew(edi->buf->fit_to_ref, 1);
1664 snew(edi->buf->fit_to_ref->xcopy, edi->sref.nr);
1666 loc = edi->buf->fit_to_ref;
1668 /* We do not touch the original positions but work on a copy. */
1669 for (i=0; i<edi->sref.nr; i++)
1670 copy_rvec(xcoll[i], loc->xcopy[i]);
1672 /* Calculate the center of mass */
1673 get_center(loc->xcopy, edi->sref.m, edi->sref.nr, com);
1675 transvec[XX] = -com[XX];
1676 transvec[YY] = -com[YY];
1677 transvec[ZZ] = -com[ZZ];
1679 /* Subtract the center of mass from the copy */
1680 translate_x(loc->xcopy, edi->sref.nr, transvec);
1682 /* Determine the rotation matrix */
1683 do_edfit(edi->sref.nr, edi->sref.x, loc->xcopy, rotmat, edi);
1685 GMX_MPE_LOG(ev_fit_to_reference_finish);
1689 static void translate_and_rotate(rvec *x, /* The positions to be translated and rotated */
1690 int nat, /* How many positions are there? */
1691 rvec transvec, /* The translation vector */
1692 matrix rotmat) /* The rotation matrix */
1695 translate_x(x, nat, transvec);
1698 rotate_x(x, nat, rotmat);
1702 /* Gets the rms deviation of the positions to the structure s */
1703 /* fit_to_structure has to be called before calling this routine! */
1704 static real rmsd_from_structure(rvec *x, /* The positions under consideration */
1705 struct gmx_edx *s) /* The structure from which the rmsd shall be computed */
1711 for (i=0; i < s->nr; i++)
1712 rmsd += distance2(s->x[i], x[i]);
1714 rmsd /= (real) s->nr;
1721 void dd_make_local_ed_indices(gmx_domdec_t *dd, struct gmx_edsam *ed)
1726 if (ed->eEDtype != eEDnone)
1728 /* Loop over ED datasets (usually there is just one dataset, though) */
1732 /* Local atoms of the reference structure (for fitting), need only be assembled
1733 * if their indices differ from the average ones */
1735 dd_make_local_group_indices(dd->ga2la, edi->sref.nr, edi->sref.anrs,
1736 &edi->sref.nr_loc, &edi->sref.anrs_loc, &edi->sref.nalloc_loc, edi->sref.c_ind);
1738 /* Local atoms of the average structure (on these ED will be performed) */
1739 dd_make_local_group_indices(dd->ga2la, edi->sav.nr, edi->sav.anrs,
1740 &edi->sav.nr_loc, &edi->sav.anrs_loc, &edi->sav.nalloc_loc, edi->sav.c_ind);
1742 /* Indicate that the ED shift vectors for this structure need to be updated
1743 * at the next call to communicate_group_positions, since obviously we are in a NS step */
1744 edi->buf->do_edsam->bUpdateShifts = TRUE;
1746 /* Set the pointer to the next ED dataset (if any) */
1753 static inline void ed_unshift_single_coord(matrix box, const rvec x, const ivec is, rvec xu)
1758 GMX_MPE_LOG(ev_unshift_start);
1766 xu[XX] = x[XX]-tx*box[XX][XX]-ty*box[YY][XX]-tz*box[ZZ][XX];
1767 xu[YY] = x[YY]-ty*box[YY][YY]-tz*box[ZZ][YY];
1768 xu[ZZ] = x[ZZ]-tz*box[ZZ][ZZ];
1771 xu[XX] = x[XX]-tx*box[XX][XX];
1772 xu[YY] = x[YY]-ty*box[YY][YY];
1773 xu[ZZ] = x[ZZ]-tz*box[ZZ][ZZ];
1776 GMX_MPE_LOG(ev_unshift_finish);
1780 static void do_linfix(rvec *xcoll, t_edpar *edi, int step, t_commrec *cr)
1787 /* loop over linfix vectors */
1788 for (i=0; i<edi->vecs.linfix.neig; i++)
1790 /* calculate the projection */
1791 proj = projectx(edi, xcoll, edi->vecs.linfix.vec[i]);
1793 /* calculate the correction */
1794 add = edi->vecs.linfix.refproj[i] + step*edi->vecs.linfix.stpsz[i] - proj;
1796 /* apply the correction */
1797 add /= edi->sav.sqrtm[i];
1798 for (j=0; j<edi->sav.nr; j++)
1800 svmul(add, edi->vecs.linfix.vec[i][j], vec_dum);
1801 rvec_inc(xcoll[j], vec_dum);
1807 static void do_linacc(rvec *xcoll, t_edpar *edi, t_commrec *cr)
1814 /* loop over linacc vectors */
1815 for (i=0; i<edi->vecs.linacc.neig; i++)
1817 /* calculate the projection */
1818 proj=projectx(edi, xcoll, edi->vecs.linacc.vec[i]);
1820 /* calculate the correction */
1822 if (edi->vecs.linacc.stpsz[i] > 0.0)
1824 if ((proj-edi->vecs.linacc.refproj[i]) < 0.0)
1825 add = edi->vecs.linacc.refproj[i] - proj;
1827 if (edi->vecs.linacc.stpsz[i] < 0.0)
1829 if ((proj-edi->vecs.linacc.refproj[i]) > 0.0)
1830 add = edi->vecs.linacc.refproj[i] - proj;
1833 /* apply the correction */
1834 add /= edi->sav.sqrtm[i];
1835 for (j=0; j<edi->sav.nr; j++)
1837 svmul(add, edi->vecs.linacc.vec[i][j], vec_dum);
1838 rvec_inc(xcoll[j], vec_dum);
1841 /* new positions will act as reference */
1842 edi->vecs.linacc.refproj[i] = proj + add;
1847 static void do_radfix(rvec *xcoll, t_edpar *edi, int step, t_commrec *cr)
1850 real *proj, rad=0.0, ratio;
1854 if (edi->vecs.radfix.neig == 0)
1857 snew(proj, edi->vecs.radfix.neig);
1859 /* loop over radfix vectors */
1860 for (i=0; i<edi->vecs.radfix.neig; i++)
1862 /* calculate the projections, radius */
1863 proj[i] = projectx(edi, xcoll, edi->vecs.radfix.vec[i]);
1864 rad += pow(proj[i] - edi->vecs.radfix.refproj[i], 2);
1868 ratio = (edi->vecs.radfix.stpsz[0]+edi->vecs.radfix.radius)/rad - 1.0;
1869 edi->vecs.radfix.radius += edi->vecs.radfix.stpsz[0];
1871 /* loop over radfix vectors */
1872 for (i=0; i<edi->vecs.radfix.neig; i++)
1874 proj[i] -= edi->vecs.radfix.refproj[i];
1876 /* apply the correction */
1877 proj[i] /= edi->sav.sqrtm[i];
1879 for (j=0; j<edi->sav.nr; j++) {
1880 svmul(proj[i], edi->vecs.radfix.vec[i][j], vec_dum);
1881 rvec_inc(xcoll[j], vec_dum);
1889 static void do_radacc(rvec *xcoll, t_edpar *edi, t_commrec *cr)
1892 real *proj, rad=0.0, ratio=0.0;
1896 if (edi->vecs.radacc.neig == 0)
1899 snew(proj,edi->vecs.radacc.neig);
1901 /* loop over radacc vectors */
1902 for (i=0; i<edi->vecs.radacc.neig; i++)
1904 /* calculate the projections, radius */
1905 proj[i] = projectx(edi, xcoll, edi->vecs.radacc.vec[i]);
1906 rad += pow(proj[i] - edi->vecs.radacc.refproj[i], 2);
1910 /* only correct when radius decreased */
1911 if (rad < edi->vecs.radacc.radius)
1913 ratio = edi->vecs.radacc.radius/rad - 1.0;
1914 rad = edi->vecs.radacc.radius;
1917 edi->vecs.radacc.radius = rad;
1919 /* loop over radacc vectors */
1920 for (i=0; i<edi->vecs.radacc.neig; i++)
1922 proj[i] -= edi->vecs.radacc.refproj[i];
1924 /* apply the correction */
1925 proj[i] /= edi->sav.sqrtm[i];
1927 for (j=0; j<edi->sav.nr; j++)
1929 svmul(proj[i], edi->vecs.radacc.vec[i][j], vec_dum);
1930 rvec_inc(xcoll[j], vec_dum);
1937 struct t_do_radcon {
1941 static void do_radcon(rvec *xcoll, t_edpar *edi, t_commrec *cr)
1944 real rad=0.0, ratio=0.0;
1945 struct t_do_radcon *loc;
1950 if(edi->buf->do_radcon != NULL)
1953 loc = edi->buf->do_radcon;
1958 snew(edi->buf->do_radcon, 1);
1960 loc = edi->buf->do_radcon;
1962 if (edi->vecs.radcon.neig == 0)
1966 snew(loc->proj, edi->vecs.radcon.neig);
1968 /* loop over radcon vectors */
1969 for (i=0; i<edi->vecs.radcon.neig; i++)
1971 /* calculate the projections, radius */
1972 loc->proj[i] = projectx(edi, xcoll, edi->vecs.radcon.vec[i]);
1973 rad += pow(loc->proj[i] - edi->vecs.radcon.refproj[i], 2);
1976 /* only correct when radius increased */
1977 if (rad > edi->vecs.radcon.radius)
1979 ratio = edi->vecs.radcon.radius/rad - 1.0;
1981 /* loop over radcon vectors */
1982 for (i=0; i<edi->vecs.radcon.neig; i++)
1984 /* apply the correction */
1985 loc->proj[i] -= edi->vecs.radcon.refproj[i];
1986 loc->proj[i] /= edi->sav.sqrtm[i];
1987 loc->proj[i] *= ratio;
1989 for (j=0; j<edi->sav.nr; j++)
1991 svmul(loc->proj[i], edi->vecs.radcon.vec[i][j], vec_dum);
1992 rvec_inc(xcoll[j], vec_dum);
1997 edi->vecs.radcon.radius = rad;
1999 if (rad != edi->vecs.radcon.radius)
2002 for (i=0; i<edi->vecs.radcon.neig; i++)
2004 /* calculate the projections, radius */
2005 loc->proj[i] = projectx(edi, xcoll, edi->vecs.radcon.vec[i]);
2006 rad += pow(loc->proj[i] - edi->vecs.radcon.refproj[i], 2);
2013 static void ed_apply_constraints(rvec *xcoll, t_edpar *edi, gmx_large_int_t step, t_commrec *cr)
2018 GMX_MPE_LOG(ev_ed_apply_cons_start);
2020 /* subtract the average positions */
2021 for (i=0; i<edi->sav.nr; i++)
2022 rvec_dec(xcoll[i], edi->sav.x[i]);
2024 /* apply the constraints */
2026 do_linfix(xcoll, edi, step, cr);
2027 do_linacc(xcoll, edi, cr);
2029 do_radfix(xcoll, edi, step, cr);
2030 do_radacc(xcoll, edi, cr);
2031 do_radcon(xcoll, edi, cr);
2033 /* add back the average positions */
2034 for (i=0; i<edi->sav.nr; i++)
2035 rvec_inc(xcoll[i], edi->sav.x[i]);
2037 GMX_MPE_LOG(ev_ed_apply_cons_finish);
2041 /* Write out the projections onto the eigenvectors */
2042 static void write_edo(int nr_edi, t_edpar *edi, gmx_edsam_t ed, gmx_large_int_t step,real rmsd)
2048 if (edi->bNeedDoEdsam)
2051 fprintf(ed->edo, "Initial projections:\n");
2054 fprintf(ed->edo,"Step %s, ED #%d ", gmx_step_str(step, buf), nr_edi);
2055 fprintf(ed->edo," RMSD %f nm\n",rmsd);
2058 if (edi->vecs.mon.neig)
2060 fprintf(ed->edo," Monitor eigenvectors");
2061 for (i=0; i<edi->vecs.mon.neig; i++)
2062 fprintf(ed->edo," %d: %12.5e ",edi->vecs.mon.ieig[i],edi->vecs.mon.xproj[i]);
2063 fprintf(ed->edo,"\n");
2065 if (edi->vecs.linfix.neig)
2067 fprintf(ed->edo," Linfix eigenvectors");
2068 for (i=0; i<edi->vecs.linfix.neig; i++)
2069 fprintf(ed->edo," %d: %12.5e ",edi->vecs.linfix.ieig[i],edi->vecs.linfix.xproj[i]);
2070 fprintf(ed->edo,"\n");
2072 if (edi->vecs.linacc.neig)
2074 fprintf(ed->edo," Linacc eigenvectors");
2075 for (i=0; i<edi->vecs.linacc.neig; i++)
2076 fprintf(ed->edo," %d: %12.5e ",edi->vecs.linacc.ieig[i],edi->vecs.linacc.xproj[i]);
2077 fprintf(ed->edo,"\n");
2079 if (edi->vecs.radfix.neig)
2081 fprintf(ed->edo," Radfix eigenvectors");
2082 for (i=0; i<edi->vecs.radfix.neig; i++)
2083 fprintf(ed->edo," %d: %12.5e ",edi->vecs.radfix.ieig[i],edi->vecs.radfix.xproj[i]);
2084 fprintf(ed->edo,"\n");
2085 fprintf(ed->edo," fixed increment radius = %f\n", calc_radius(&edi->vecs.radfix));
2087 if (edi->vecs.radacc.neig)
2089 fprintf(ed->edo," Radacc eigenvectors");
2090 for (i=0; i<edi->vecs.radacc.neig; i++)
2091 fprintf(ed->edo," %d: %12.5e ",edi->vecs.radacc.ieig[i],edi->vecs.radacc.xproj[i]);
2092 fprintf(ed->edo,"\n");
2093 fprintf(ed->edo," acceptance radius = %f\n", calc_radius(&edi->vecs.radacc));
2095 if (edi->vecs.radcon.neig)
2097 fprintf(ed->edo," Radcon eigenvectors");
2098 for (i=0; i<edi->vecs.radcon.neig; i++)
2099 fprintf(ed->edo," %d: %12.5e ",edi->vecs.radcon.ieig[i],edi->vecs.radcon.xproj[i]);
2100 fprintf(ed->edo,"\n");
2101 fprintf(ed->edo," contracting radius = %f\n", calc_radius(&edi->vecs.radcon));
2106 /* Returns if any constraints are switched on */
2107 static int ed_constraints(gmx_bool edtype, t_edpar *edi)
2109 if (edtype == eEDedsam || edtype == eEDflood)
2111 return (edi->vecs.linfix.neig || edi->vecs.linacc.neig ||
2112 edi->vecs.radfix.neig || edi->vecs.radacc.neig ||
2113 edi->vecs.radcon.neig);
2119 /* Copies reference projection 'refproj' to fixed 'refproj0' variable for flooding/
2120 * umbrella sampling simulations. */
2121 static void copyEvecReference(t_eigvec* floodvecs)
2126 if (NULL==floodvecs->refproj0)
2127 snew(floodvecs->refproj0, floodvecs->neig);
2129 for (i=0; i<floodvecs->neig; i++)
2131 floodvecs->refproj0[i] = floodvecs->refproj[i];
2136 void init_edsam(gmx_mtop_t *mtop, /* global topology */
2137 t_inputrec *ir, /* input record */
2138 t_commrec *cr, /* communication record */
2139 gmx_edsam_t ed, /* contains all ED data */
2140 rvec x[], /* positions of the whole MD system */
2141 matrix box) /* the box */
2143 t_edpar *edi = NULL; /* points to a single edi data set */
2144 int numedis=0; /* keep track of the number of ED data sets in edi file */
2145 int i,nr_edi,avindex;
2146 rvec *x_pbc = NULL; /* positions of the whole MD system with pbc removed */
2147 rvec *xfit = NULL; /* the positions which will be fitted to the reference structure */
2148 rvec *xstart = NULL; /* the positions which are subject to ED sampling */
2149 rvec fit_transvec; /* translation ... */
2150 matrix fit_rotmat; /* ... and rotation from fit to reference structure */
2153 if (!DOMAINDECOMP(cr) && PAR(cr) && MASTER(cr))
2154 gmx_fatal(FARGS, "Please switch on domain decomposition to use essential dynamics in parallel.");
2156 GMX_MPE_LOG(ev_edsam_start);
2159 fprintf(stderr, "ED: Initializing essential dynamics constraints.\n");
2161 /* Needed for initializing radacc radius in do_edsam */
2164 /* The input file is read by the master and the edi structures are
2165 * initialized here. Input is stored in ed->edpar. Then the edi
2166 * structures are transferred to the other nodes */
2170 /* Read the whole edi file at once: */
2171 read_edi_file(ed,ed->edpar,mtop->natoms,cr);
2173 /* Initialization for every ED/flooding dataset. Flooding uses one edi dataset per
2174 * flooding vector, Essential dynamics can be applied to more than one structure
2175 * as well, but will be done in the order given in the edi file, so
2176 * expect different results for different order of edi file concatenation! */
2180 init_edi(mtop,ir,cr,ed,edi);
2182 /* Init flooding parameters if needed */
2183 init_flood(edi,ed,ir->delta_t,cr);
2190 /* The master does the work here. The other nodes get the positions
2191 * not before dd_partition_system which is called after init_edsam */
2194 /* Remove pbc, make molecule whole.
2195 * When ir->bContinuation=TRUE this has already been done, but ok.
2197 snew(x_pbc,mtop->natoms);
2198 m_rveccopy(mtop->natoms,x,x_pbc);
2199 do_pbc_first_mtop(NULL,ir->ePBC,box,mtop,x_pbc);
2201 /* Reset pointer to first ED data set which contains the actual ED data */
2204 /* Loop over all ED/flooding data sets (usually only one, though) */
2205 for (nr_edi = 1; nr_edi <= numedis; nr_edi++)
2207 /* We use srenew to allocate memory since the size of the buffers
2208 * is likely to change with every ED dataset */
2209 srenew(xfit , edi->sref.nr );
2210 srenew(xstart, edi->sav.nr );
2212 /* Extract the positions of the atoms to which will be fitted */
2213 for (i=0; i < edi->sref.nr; i++)
2215 copy_rvec(x_pbc[edi->sref.anrs[i]], xfit[i]);
2217 /* Save the sref positions such that in the next time step the molecule can
2218 * be made whole again (in the parallel case) */
2220 copy_rvec(xfit[i], edi->sref.x_old[i]);
2223 /* Extract the positions of the atoms subject to ED sampling */
2224 for (i=0; i < edi->sav.nr; i++)
2226 copy_rvec(x_pbc[edi->sav.anrs[i]], xstart[i]);
2228 /* Save the sav positions such that in the next time step the molecule can
2229 * be made whole again (in the parallel case) */
2231 copy_rvec(xstart[i], edi->sav.x_old[i]);
2234 /* Make the fit to the REFERENCE structure, get translation and rotation */
2235 fit_to_reference(xfit, fit_transvec, fit_rotmat, edi);
2237 /* Output how well we fit to the reference at the start */
2238 translate_and_rotate(xfit, edi->sref.nr, fit_transvec, fit_rotmat);
2239 fprintf(stderr, "ED: Initial RMSD from reference after fit = %f nm (dataset #%d)\n",
2240 rmsd_from_structure(xfit, &edi->sref), nr_edi);
2242 /* Now apply the translation and rotation to the atoms on which ED sampling will be performed */
2243 translate_and_rotate(xstart, edi->sav.nr, fit_transvec, fit_rotmat);
2245 /* calculate initial projections */
2246 project(xstart, edi);
2248 /* process target structure, if required */
2249 if (edi->star.nr > 0)
2251 fprintf(stderr, "ED: Fitting target structure to reference structure\n");
2253 /* get translation & rotation for fit of target structure to reference structure */
2254 fit_to_reference(edi->star.x, fit_transvec, fit_rotmat, edi);
2256 translate_and_rotate(edi->star.x, edi->star.nr, fit_transvec, fit_rotmat);
2257 if (edi->star.nr == edi->sav.nr)
2261 else /* edi->star.nr = edi->sref.nr + edi->sav.nr */
2263 /* The last sav.nr indices of the target structure correspond to
2264 * the average structure, which must be projected */
2265 avindex = edi->star.nr - edi->sav.nr;
2267 rad_project(edi, &edi->star.x[avindex], &edi->vecs.radcon, cr);
2269 rad_project(edi, xstart, &edi->vecs.radcon, cr);
2271 /* process structure that will serve as origin of expansion circle */
2272 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2273 fprintf(stderr, "ED: Setting center of flooding potential (0 = average structure)\n");
2275 if (edi->sori.nr > 0)
2277 fprintf(stderr, "ED: Fitting origin structure to reference structure\n");
2279 /* fit this structure to reference structure */
2280 fit_to_reference(edi->sori.x, fit_transvec, fit_rotmat, edi);
2282 translate_and_rotate(edi->sori.x, edi->sori.nr, fit_transvec, fit_rotmat);
2283 if (edi->sori.nr == edi->sav.nr)
2287 else /* edi->sori.nr = edi->sref.nr + edi->sav.nr */
2289 /* For the projection, we need the last sav.nr indices of sori */
2290 avindex = edi->sori.nr - edi->sav.nr;
2293 rad_project(edi, &edi->sori.x[avindex], &edi->vecs.radacc, cr);
2294 rad_project(edi, &edi->sori.x[avindex], &edi->vecs.radfix, cr);
2295 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2297 fprintf(stderr, "ED: The ORIGIN structure will define the flooding potential center.\n");
2298 /* Set center of flooding potential to the ORIGIN structure */
2299 rad_project(edi, &edi->sori.x[avindex], &edi->flood.vecs, cr);
2300 /* We already know that no (moving) reference position was provided,
2301 * therefore we can overwrite refproj[0]*/
2302 copyEvecReference(&edi->flood.vecs);
2305 else /* No origin structure given */
2307 rad_project(edi, xstart, &edi->vecs.radacc, cr);
2308 rad_project(edi, xstart, &edi->vecs.radfix, cr);
2309 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2311 if (edi->flood.bHarmonic)
2313 fprintf(stderr, "ED: A (possibly changing) ref. projection will define the flooding potential center.\n");
2314 for (i=0; i<edi->flood.vecs.neig; i++)
2315 edi->flood.vecs.refproj[i] = edi->flood.vecs.refproj0[i];
2319 fprintf(stderr, "ED: The AVERAGE structure will define the flooding potential center.\n");
2320 /* Set center of flooding potential to the center of the covariance matrix,
2321 * i.e. the average structure, i.e. zero in the projected system */
2322 for (i=0; i<edi->flood.vecs.neig; i++)
2323 edi->flood.vecs.refproj[i] = 0.0;
2327 /* For convenience, output the center of the flooding potential for the eigenvectors */
2328 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2330 for (i=0; i<edi->flood.vecs.neig; i++)
2332 fprintf(stdout, "ED: EV %d flooding potential center: %11.4e", i, edi->flood.vecs.refproj[i]);
2333 if (edi->flood.bHarmonic)
2334 fprintf(stdout, " (adding %11.4e/timestep)", edi->flood.vecs.refprojslope[i]);
2335 fprintf(stdout, "\n");
2339 /* set starting projections for linsam */
2340 rad_project(edi, xstart, &edi->vecs.linacc, cr);
2341 rad_project(edi, xstart, &edi->vecs.linfix, cr);
2343 /* Output to file, set the step to -1 so that write_edo knows it was called from init_edsam */
2344 if (ed->edo && !(ed->bStartFromCpt))
2345 write_edo(nr_edi, edi, ed, -1, 0);
2347 /* Prepare for the next edi data set: */
2350 /* Cleaning up on the master node: */
2355 } /* end of MASTER only section */
2359 /* First let everybody know how many ED data sets to expect */
2360 gmx_bcast(sizeof(numedis), &numedis, cr);
2361 /* Broadcast the essential dynamics / flooding data to all nodes */
2362 broadcast_ed_data(cr, ed, numedis);
2366 /* In the single-CPU case, point the local atom numbers pointers to the global
2367 * one, so that we can use the same notation in serial and parallel case: */
2369 /* Loop over all ED data sets (usually only one, though) */
2371 for (nr_edi = 1; nr_edi <= numedis; nr_edi++)
2373 edi->sref.anrs_loc = edi->sref.anrs;
2374 edi->sav.anrs_loc = edi->sav.anrs;
2375 edi->star.anrs_loc = edi->star.anrs;
2376 edi->sori.anrs_loc = edi->sori.anrs;
2377 /* For the same reason as above, make a dummy c_ind array: */
2378 snew(edi->sav.c_ind, edi->sav.nr);
2379 /* Initialize the array */
2380 for (i=0; i<edi->sav.nr; i++)
2381 edi->sav.c_ind[i] = i;
2382 /* In the general case we will need a different-sized array for the reference indices: */
2385 snew(edi->sref.c_ind, edi->sref.nr);
2386 for (i=0; i<edi->sref.nr; i++)
2387 edi->sref.c_ind[i] = i;
2389 /* Point to the very same array in case of other structures: */
2390 edi->star.c_ind = edi->sav.c_ind;
2391 edi->sori.c_ind = edi->sav.c_ind;
2392 /* In the serial case, the local number of atoms is the global one: */
2393 edi->sref.nr_loc = edi->sref.nr;
2394 edi->sav.nr_loc = edi->sav.nr;
2395 edi->star.nr_loc = edi->star.nr;
2396 edi->sori.nr_loc = edi->sori.nr;
2398 /* An on we go to the next edi dataset */
2403 /* Allocate space for ED buffer variables */
2404 /* Again, loop over ED data sets */
2406 for (nr_edi = 1; nr_edi <= numedis; nr_edi++)
2408 /* Allocate space for ED buffer */
2410 snew(edi->buf->do_edsam, 1);
2412 /* Space for collective ED buffer variables */
2414 /* Collective positions of atoms with the average indices */
2415 snew(edi->buf->do_edsam->xcoll , edi->sav.nr);
2416 snew(edi->buf->do_edsam->shifts_xcoll , edi->sav.nr); /* buffer for xcoll shifts */
2417 snew(edi->buf->do_edsam->extra_shifts_xcoll , edi->sav.nr);
2418 /* Collective positions of atoms with the reference indices */
2421 snew(edi->buf->do_edsam->xc_ref , edi->sref.nr);
2422 snew(edi->buf->do_edsam->shifts_xc_ref , edi->sref.nr); /* To store the shifts in */
2423 snew(edi->buf->do_edsam->extra_shifts_xc_ref, edi->sref.nr);
2426 /* Get memory for flooding forces */
2427 snew(edi->flood.forces_cartesian , edi->sav.nr);
2430 /* Dump it all into one file per process */
2431 dump_edi(edi, cr, nr_edi);
2434 /* An on we go to the next edi dataset */
2438 /* Flush the edo file so that the user can check some things
2439 * when the simulation has started */
2443 GMX_MPE_LOG(ev_edsam_finish);
2447 void do_edsam(t_inputrec *ir,
2448 gmx_large_int_t step,
2451 rvec xs[], /* The local current positions on this processor */
2452 rvec v[], /* The velocities */
2456 int i,edinr,iupdate=500;
2457 matrix rotmat; /* rotation matrix */
2458 rvec transvec; /* translation vector */
2459 rvec dv,dx,x_unsh; /* tmp vectors for velocity, distance, unshifted x coordinate */
2460 real dt_1; /* 1/dt */
2461 struct t_do_edsam *buf;
2463 real rmsdev=-1; /* RMSD from reference structure prior to applying the constraints */
2464 gmx_bool bSuppress=FALSE; /* Write .edo file on master? */
2467 /* Check if ED sampling has to be performed */
2468 if ( ed->eEDtype==eEDnone )
2471 /* Suppress output on first call of do_edsam if
2472 * two-step sd2 integrator is used */
2473 if ( (ir->eI==eiSD2) && (v != NULL) )
2476 dt_1 = 1.0/ir->delta_t;
2478 /* Loop over all ED datasets (usually one) */
2484 if (edi->bNeedDoEdsam)
2487 buf=edi->buf->do_edsam;
2490 /* initialise radacc radius for slope criterion */
2491 buf->oldrad=calc_radius(&edi->vecs.radacc);
2493 /* Copy the positions into buf->xc* arrays and after ED
2494 * feed back corrections to the official positions */
2496 /* Broadcast the ED positions such that every node has all of them
2497 * Every node contributes its local positions xs and stores it in
2498 * the collective buf->xcoll array. Note that for edinr > 1
2499 * xs could already have been modified by an earlier ED */
2501 communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, buf->bUpdateShifts, xs,
2502 edi->sav.nr, edi->sav.nr_loc, edi->sav.anrs_loc, edi->sav.c_ind, edi->sav.x_old, box);
2505 dump_xcoll(edi, buf, cr, step);
2507 /* Only assembly reference positions if their indices differ from the average ones */
2509 communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, buf->bUpdateShifts, xs,
2510 edi->sref.nr, edi->sref.nr_loc, edi->sref.anrs_loc, edi->sref.c_ind, edi->sref.x_old, box);
2512 /* If bUpdateShifts was TRUE then the shifts have just been updated in get_positions.
2513 * We do not need to uptdate the shifts until the next NS step */
2514 buf->bUpdateShifts = FALSE;
2516 /* Now all nodes have all of the ED positions in edi->sav->xcoll,
2517 * as well as the indices in edi->sav.anrs */
2519 /* Fit the reference indices to the reference structure */
2521 fit_to_reference(buf->xcoll , transvec, rotmat, edi);
2523 fit_to_reference(buf->xc_ref, transvec, rotmat, edi);
2525 /* Now apply the translation and rotation to the ED structure */
2526 translate_and_rotate(buf->xcoll, edi->sav.nr, transvec, rotmat);
2528 /* Find out how well we fit to the reference (just for output steps) */
2529 if (do_per_step(step,edi->outfrq) && MASTER(cr))
2533 /* Indices of reference and average structures are identical,
2534 * thus we can calculate the rmsd to SREF using xcoll */
2535 rmsdev = rmsd_from_structure(buf->xcoll,&edi->sref);
2539 /* We have to translate & rotate the reference atoms first */
2540 translate_and_rotate(buf->xc_ref, edi->sref.nr, transvec, rotmat);
2541 rmsdev = rmsd_from_structure(buf->xc_ref,&edi->sref);
2545 /* update radsam references, when required */
2546 if (do_per_step(step,edi->maxedsteps) && step >= edi->presteps)
2548 project(buf->xcoll, edi);
2549 rad_project(edi, buf->xcoll, &edi->vecs.radacc, cr);
2550 rad_project(edi, buf->xcoll, &edi->vecs.radfix, cr);
2554 /* update radacc references, when required */
2555 if (do_per_step(step,iupdate) && step >= edi->presteps)
2557 edi->vecs.radacc.radius = calc_radius(&edi->vecs.radacc);
2558 if (edi->vecs.radacc.radius - buf->oldrad < edi->slope)
2560 project(buf->xcoll, edi);
2561 rad_project(edi, buf->xcoll, &edi->vecs.radacc, cr);
2564 buf->oldrad = edi->vecs.radacc.radius;
2567 /* apply the constraints */
2568 if (step >= edi->presteps && ed_constraints(ed->eEDtype, edi))
2570 /* ED constraints should be applied already in the first MD step
2571 * (which is step 0), therefore we pass step+1 to the routine */
2572 ed_apply_constraints(buf->xcoll, edi, step+1 - ir->init_step, cr);
2575 /* write to edo, when required */
2576 if (do_per_step(step,edi->outfrq))
2578 project(buf->xcoll, edi);
2579 if (MASTER(cr) && !bSuppress)
2580 write_edo(edinr, edi, ed, step, rmsdev);
2583 /* Copy back the positions unless monitoring only */
2584 if (ed_constraints(ed->eEDtype, edi))
2586 /* remove fitting */
2587 rmfit(edi->sav.nr, buf->xcoll, transvec, rotmat);
2589 /* Copy the ED corrected positions into the coordinate array */
2590 /* Each node copies its local part. In the serial case, nat_loc is the
2591 * total number of ED atoms */
2592 for (i=0; i<edi->sav.nr_loc; i++)
2594 /* Unshift local ED coordinate and store in x_unsh */
2595 ed_unshift_single_coord(box, buf->xcoll[edi->sav.c_ind[i]],
2596 buf->shifts_xcoll[edi->sav.c_ind[i]], x_unsh);
2598 /* dx is the ED correction to the positions: */
2599 rvec_sub(x_unsh, xs[edi->sav.anrs_loc[i]], dx);
2603 /* dv is the ED correction to the velocity: */
2604 svmul(dt_1, dx, dv);
2605 /* apply the velocity correction: */
2606 rvec_inc(v[edi->sav.anrs_loc[i]], dv);
2608 /* Finally apply the position correction due to ED: */
2609 copy_rvec(x_unsh, xs[edi->sav.anrs_loc[i]]);
2612 } /* END of if (edi->bNeedDoEdsam) */
2614 /* Prepare for the next ED dataset */
2615 edi = edi->next_edi;
2617 } /* END of loop over ED datasets */
2621 GMX_MPE_LOG(ev_edsam_finish);